methyl (1S,4aS)-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Base Information

• Chemical Name: methyl (1S,4aS)-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• CAS No.: 97145-52-3
• Molecular Formula: C27H34O13
• Molecular Weight: 566.559
• Wikidata: Q110185208

Synonyms:arbortristoside A;arbortristoside-A

Chemical Property of methyl (1S,4aS)-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Chemical Property:

• Vapor Pressure: 3.47E-25mmHg at 25°C
• Boiling Point: 773.7°C at 760 mmHg
• Flash Point: 254.1°C
• Density: 1.47g/cm³
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 10
• Exact Mass: 566.19994113
• Heavy Atom Count: 40
• Complexity: 945

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C2C(C(C1O)OC(=O)C=CC3=CC=C(C=C3)OC)C(=COC2OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC
• Isomeric SMILES: CC1C2[C@H](C(C1O)OC(=O)/C=C/C3=CC=C(C=C3)OC)C(=CO[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC

Technology Process of methyl (1S,4aS)-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

There total 1 articles about methyl (1S,4aS)-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + (1S,4aS,5S,6R,7R,7aR)-6-Hydroxy-5-[(E)-3-(4-hydroxy-phenyl)-acryloyloxy]-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydro-cyclopenta[c]pyran-4-carboxylic acid methyl ester → arbortristoside A (97145-52-3)

Guidance literature:

In methanol; diethyl ether; Ambient temperature;

DOI:10.1016/S0031-9422(00)97886-5

Reference yield:

arbortristoside A (97145-52-3) → β-D-glucose (492-61-5) + (1R,4aS,5S,6R,7R,7aR)-1,6-Dihydroxy-5-[(E)-3-(4-methoxy-phenyl)-acryloyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydro-cyclopenta[c]pyran-4-carboxylic acid methyl ester

Guidance literature:

With β-glucosidase; In water; at 37 ℃; for 168h; Product distribution;

DOI:10.1016/S0031-9422(00)84892-X

Reference yield:

arbortristoside A (97145-52-3) → (E)-3-(4-methoxyphenyl)acrylic acid (943-89-5)

Guidance literature:

With potassium hydroxide; In methanol; for 2h; Product distribution; Heating;

DOI:10.1016/S0031-9422(00)84892-X

upstream raw materials:

diazomethane

Downstream raw materials:

β-D-glucose

(E)-3-(4-methoxyphenyl)acrylic acid

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